tert-butyl 6-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate

C28H34N4O3 — CID 169272503

IUPACtert-butyl 6-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate
SMILESCCc1cc(-c2cccc(O)c2)ccc1CN1CCN(c2ccc(C(=O)OC(C)(C)C)nn2)CC1
InChIInChI=1S/C28H34N4O3/c1-5-20-17-22(21-7-6-8-24(33)18-21)9-10-23(20)19-31-13-15-32(16-14-31)26-12-11-25(29-30-26)27(34)35-28(2,3)4/h6-12,17-18,33H,5,13-16,19H2,1-4H3
InChIKeySJXGHYFQYZUHPQ-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.69
Rot. Bonds6

About tert-butyl 6-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate

tert-butyl 6-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate (PubChem CID 169272503) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is tert-butyl 6-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate
PubChem CID169272503
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Nametert-butyl 6-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate
SMILESCCc1cc(-c2cccc(O)c2)ccc1CN1CCN(c2ccc(C(=O)OC(C)(C)C)nn2)CC1
InChIInChI=1S/C28H34N4O3/c1-5-20-17-22(21-7-6-8-24(33)18-21)9-10-23(20)19-31-13-15-32(16-14-31)26-12-11-25(29-30-26)27(34)35-28(2,3)4/h6-12,17-18,33H,5,13-16,19H2,1-4H3
InChIKeySJXGHYFQYZUHPQ-UHFFFAOYSA-N
XLogP4.69
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 169273232
6-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169273156
tert-butyl 6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazine-3-carboxylate
CID 134413919
tert-butyl 6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate
CID 169270924
6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N,N-diethylpyridazine-3-carboxamide
CID 169272691
6-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 178064460
6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271297
6-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 169271345
4-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169272121
prop-2-enyl 4-[4-[[2-ethyl-4-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzoate
CID 169272852
6-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide
CID 169273025
N-(1-adamantylmethyl)-6-[4-[[4-(5-ethoxy-3-pyridinyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 169272892

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate?
The IUPAC name of tert-butyl 6-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate (CID 169272503) is tert-butyl 6-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate is CCc1cc(-c2cccc(O)c2)ccc1CN1CCN(c2ccc(C(=O)OC(C)(C)C)nn2)CC1.
What is the InChIKey of tert-butyl 6-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate?
The InChIKey is SJXGHYFQYZUHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-5-20-17-22(21-7-6-8-24(33)18-21)9-10-23(20)19-31-13-15-32(16-14-31)26-12-11-25(29-30-26)27(34)35-28(2,3)4/h6-12,17-18,33H,5,13-16,19H2,1-4H3.
What are the key properties of tert-butyl 6-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate?
tert-butyl 6-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate has a molecular weight of 474.61 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[[2-ethyl-4-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 169272503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).